3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium

C35H69N2+ — CID 69408933

IUPAC3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(C)CCCCCCCCCCC
InChIInChI=1S/C35H68N2/c1-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-34(4)37-32-31-36-35(37)33(3)29-27-25-23-21-14-12-10-8-6-2/h31-34H,5-30H2,1-4H3/p+1
InChIKeyOUEPCKZMECGGPJ-UHFFFAOYSA-O
MW517.95 g/mol
LogP12.15
Rot. Bonds28

About 3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium

3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium (PubChem CID 69408933) has the molecular formula C35H69N2+ and a molecular weight of 517.95 g/mol. Its IUPAC name is 3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium
PubChem CID69408933
Molecular FormulaC35H69N2+
Molecular Weight517.95 g/mol
Exact Mass517.55
IUPAC Name3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(C)CCCCCCCCCCC
InChIInChI=1S/C35H68N2/c1-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-34(4)37-32-31-36-35(37)33(3)29-27-25-23-21-14-12-10-8-6-2/h31-34H,5-30H2,1-4H3/p+1
InChIKeyOUEPCKZMECGGPJ-UHFFFAOYSA-O
XLogP12.15
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.95
LogP ≤ 512.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium
CID 90926845
3-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium
CID 69409843
2-dodecan-2-yl-3-heptadecan-2-yl-1H-imidazol-3-ium
CID 69406006
3-heptadecan-2-yl-2-hexadecan-2-yl-1H-imidazol-3-ium
CID 69408352
2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium
CID 69408484
3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium
CID 69410184
2-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium
CID 91137788
2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium
CID 69408334
3-pentadecan-2-yl-2-undecan-2-yl-1H-imidazol-3-ium
CID 91011613
3-dodecan-2-yl-2-tricosan-11-yl-1H-imidazol-3-ium
CID 69404319
3-heptan-2-yl-2-pentacosan-10-yl-1H-imidazol-3-ium
CID 91288650
3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium
CID 91005121

Frequently Asked Questions

What is the IUPAC name of 3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium (CID 69408933) is 3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(C)CCCCCCCCCCC.
What is the InChIKey of 3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium?
The InChIKey is OUEPCKZMECGGPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H68N2/c1-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-34(4)37-32-31-36-35(37)33(3)29-27-25-23-21-14-12-10-8-6-2/h31-34H,5-30H2,1-4H3/p+1.
What are the key properties of 3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium?
3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium has a molecular weight of 517.95 g/mol, XLogP of 12.15, 28 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 69408933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).